EduardoM @eddMayo
Using cutting edge CompChem ⚗️ and AI/ML 🧠 to understand aromaticity and design next generation of molecular electronics. |👨🔬 Tweeting about science. eduardomayo.com Israel Joined January 2019-
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@casaltmrn @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 1. Weiss, T., Mayo Yanes, E., Chakraborty, S. et al. Guided diffusion for inverse molecular design. Nat Comput Sci 3, 873–882 (2023). 2. Chakraborty, S., Mayo Yanes, E., Gershoni-Poranne, R. Beilstein J. Org. Chem. 2024, 20, 1817–1830."
@casaltmrn @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT We then used this refined dataset to explore structure-property relationships in this chemical space[1] and to train an equivariant diffusion model for the inverse design of polycyclic aromatic molecules.[2]
Hi @LatinXChem, here is the "COMPAS Phase 2: Hetero-Polycyclic Aromatic Hydrocarbons " an important milestone of the COMputational database of Polycyclic Aromatic Systems (COMPAS) project #LatinXChem23 #LatinXChemComp #Comp107 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT
EduardoM retweeted
I can not avoid the pain and sorrow from today's atrocities against the people of Israel. No words can describe them, no mental acrobatics can justify them. I can't stand still today, and I will never. 🇮🇱
EduardoM retweeted
Save the date! Join us for #LatinXChem24 X conference on October 14th and 15th, 2024. Spread the word to participate in one of the largest online conferences in the world. You have until September 15th for registering your poster. Registration form: forms.gle/wFGKqvLQu8CL3D…
Hey check-out new position at the interface of computational chemistry, deep learning and physical organic chemistry.
Are you: 🤪 Crazy about computational chemistry? 🌌 Excited to explore chemical space? 🖥️ Delighted with deep learning? 🧪And amazed by aromatic molecules? 🦸🏽Then JOIN US! @PoranneG is recruiting grad students to our awesome team! poranne-group.github.io Fig: @roiporanne
Thrilled to share that my first paper is now live! 📚🎉 Huge thank to the amazing team that brought this dataset alive. Check out this #compchem dataset designed to boost the organic electronics development and let me know what you think 😁.
🚨The only thing better than polycyclic aromatic systems is *MORE* polycyclic aromatic systems! 🥳Now in @ScientificData: COMPAS-2 -- our new dataset of 500k (yes, half a million!) PASs, made by @eddMayo and @Sabyasa13824679. nature.com/articles/s4159… #ML4Molecules #Chemtwitter
EduardoM retweeted
One week until our 6th online symposium will take place📅🔜💻 Do not miss out and register for free: tinyurl.com/onlinemml24 ✅ 🙏Retweet #community #MachineLearning
@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT we are also using interpretable ML/DL to analyze the data se we can extract structure-property relationships and derive new design principles for functional compounds. pubs.acs.org/doi/full/10.10…
@ed_chamorro9 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Yes, that is exactly what we are aiming to do. We have already used these data to train a deep generative model to design new functional PASs (nature.com/articles/s4358…).
@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT You are absolutely right! The topology strongly affects the electronic properties to a large extent. We have shown that the longest linear stretch Is in fact the determining factor for polybenzenoids. When ring heterogeneity is added, this effect persists, but is more nuanced.
@cacarden @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT The extended Hückel method can provide insights into the electronic structure of PAHs, although it does not capture all the details of their electronic behavior nor is able to provide a framework for the geometry optimization.
@fjduarteg @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thank you 🙏
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